Chemical ID: 6875352

CCOCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
Chemical ID:
6875352
Name [?]:
2-ethoxyethyl 2-[8-methyl-5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CCOCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
InChi [?]:
InChI=1/C21H24N2O4S/c1-5-26-10-11-27-21(25)14(3)23-12-22-19-18(20(23)24)17(15(4)28-19)16-8-6-13(2)7-9-16/h6-9,12,14H,5,10-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,10,21,2,24,26,23,27,4,5,12,25,9,19,22,18,15,14,16,7,13,11,17,8,3,6,20/E:(6,7)(8,9)/rA:28cCCOCCOCOCCNCNCCCOCCSCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s9;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s19;s18;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N2O4S
All Atoms:52
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.1515
Area:633.581
Solvation:-4.68807
Coulombic:-49.6444
Bond Count [?]
All:30
Single:22
Double:8
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:400.492
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.8
LogP (Chemaxon):3.4

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Descriptor Annotations

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